Mrv0541 02241210032D          

 47 36  0  0  0  0            999 V2000
   -3.6609   -1.3956    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -3.6609   -0.8007    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -0.8693   -2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -1.8074    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8693   -1.8074    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.8921    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0460   -1.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -1.8074    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -0.9837    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9608   -2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -1.8074    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    0.5717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0523    0.5717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    1.4872    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    0.5717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    1.3956    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7777   -0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931    0.5717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0523    1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    2.8600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0523    2.8600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    3.7753    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1371    2.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.8600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    3.6837    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7777    1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931    2.8600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6151   -0.1147    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -3.6609    0.8464    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    3.1117   -3.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -3.2719    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1117   -3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -1.7159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0591   -2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -2.7228    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1574   -1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -0.0231    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4321    0.7548    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4321    1.4413    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  2  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  8   1   3   2   3   4  -1   6  -1   9  -1  11  -1  13  -1  15  -1
M  CHG  8  18  -1  20  -1  22  -1  24  -1  27  -1  29  -1  30   3  31   3
M  CHG  6  33  -1  39  -1  43  -1  45   1  46   1  47   1
M  END
> <DATABASE_ID>
CHEM029299

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.4Fe.3Na.3H4O7P2/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;3*1-8(2,3)7-9(4,5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;;3*(H2,1,2,3)(H2,4,5,6)/q;4*+3;3*+1;;;/p-15

> <INCHI_KEY>
NLJWPEYXBJBXAM-UHFFFAOYSA-A

> <FORMULA>
C6H5Fe4Na3O28P6

> <MOLECULAR_WEIGHT>
1003.279

> <EXACT_MASS>
1003.448381205

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.25816884377505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrairon(3+) ion trisodium 2-hydroxypropane-1,2,3-tricarboxylate tri(phosphonatooxy)phosphonate

> <JCHEM_LOGP>
-1.3226874519999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324001

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
68.1352

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tetrairon(3+) ion trisodium citrate tridiphosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ferric pyrophosphate - sodium citrate

$$$$